2-[2-[ethoxy(difluoro)methyl]-6-fluoro-7-methyl-1,8-naphthyridine-3-carbonyl]cyclohexane-1,3-dione

C19H17F3N2O4 — CID 66602414

IUPAC2-[2-[ethoxy(difluoro)methyl]-6-fluoro-7-methyl-1,8-naphthyridine-3-carbonyl]cyclohexane-1,3-dione
SMILESCCOC(F)(F)c1nc2nc(C)c(F)cc2cc1C(=O)C1C(=O)CCCC1=O
InChIInChI=1S/C19H17F3N2O4/c1-3-28-19(21,22)17-11(16(27)15-13(25)5-4-6-14(15)26)7-10-8-12(20)9(2)23-18(10)24-17/h7-8,15H,3-6H2,1-2H3
InChIKeyMBASJMDVUCOMSD-UHFFFAOYSA-N
MW394.35 g/mol
LogP3.28
Rot. Bonds5

About 2-[2-[ethoxy(difluoro)methyl]-6-fluoro-7-methyl-1,8-naphthyridine-3-carbonyl]cyclohexane-1,3-dione

2-[2-[ethoxy(difluoro)methyl]-6-fluoro-7-methyl-1,8-naphthyridine-3-carbonyl]cyclohexane-1,3-dione (PubChem CID 66602414) has the molecular formula C19H17F3N2O4 and a molecular weight of 394.35 g/mol. Its IUPAC name is 2-[2-[ethoxy(difluoro)methyl]-6-fluoro-7-methyl-1,8-naphthyridine-3-carbonyl]cyclohexane-1,3-dione.

Molecular Properties

Compound Name2-[2-[ethoxy(difluoro)methyl]-6-fluoro-7-methyl-1,8-naphthyridine-3-carbonyl]cyclohexane-1,3-dione
PubChem CID66602414
Molecular FormulaC19H17F3N2O4
Molecular Weight394.35 g/mol
Exact Mass394.11
IUPAC Name2-[2-[ethoxy(difluoro)methyl]-6-fluoro-7-methyl-1,8-naphthyridine-3-carbonyl]cyclohexane-1,3-dione
SMILESCCOC(F)(F)c1nc2nc(C)c(F)cc2cc1C(=O)C1C(=O)CCCC1=O
InChIInChI=1S/C19H17F3N2O4/c1-3-28-19(21,22)17-11(16(27)15-13(25)5-4-6-14(15)26)7-10-8-12(20)9(2)23-18(10)24-17/h7-8,15H,3-6H2,1-2H3
InChIKeyMBASJMDVUCOMSD-UHFFFAOYSA-N
XLogP3.28
TPSA86.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.35
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[ethoxy(difluoro)methyl]-6-fluoro-7-methyl-1,8-naphthyridine-3-carbonyl]cyclohexane-1,3-dione?
The IUPAC name of 2-[2-[ethoxy(difluoro)methyl]-6-fluoro-7-methyl-1,8-naphthyridine-3-carbonyl]cyclohexane-1,3-dione (CID 66602414) is 2-[2-[ethoxy(difluoro)methyl]-6-fluoro-7-methyl-1,8-naphthyridine-3-carbonyl]cyclohexane-1,3-dione.
What is the SMILES notation for 2-[2-[ethoxy(difluoro)methyl]-6-fluoro-7-methyl-1,8-naphthyridine-3-carbonyl]cyclohexane-1,3-dione?
The canonical SMILES for 2-[2-[ethoxy(difluoro)methyl]-6-fluoro-7-methyl-1,8-naphthyridine-3-carbonyl]cyclohexane-1,3-dione is CCOC(F)(F)c1nc2nc(C)c(F)cc2cc1C(=O)C1C(=O)CCCC1=O.
What is the InChIKey of 2-[2-[ethoxy(difluoro)methyl]-6-fluoro-7-methyl-1,8-naphthyridine-3-carbonyl]cyclohexane-1,3-dione?
The InChIKey is MBASJMDVUCOMSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3N2O4/c1-3-28-19(21,22)17-11(16(27)15-13(25)5-4-6-14(15)26)7-10-8-12(20)9(2)23-18(10)24-17/h7-8,15H,3-6H2,1-2H3.
What are the key properties of 2-[2-[ethoxy(difluoro)methyl]-6-fluoro-7-methyl-1,8-naphthyridine-3-carbonyl]cyclohexane-1,3-dione?
2-[2-[ethoxy(difluoro)methyl]-6-fluoro-7-methyl-1,8-naphthyridine-3-carbonyl]cyclohexane-1,3-dione has a molecular weight of 394.35 g/mol, XLogP of 3.28, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[ethoxy(difluoro)methyl]-6-fluoro-7-methyl-1,8-naphthyridine-3-carbonyl]cyclohexane-1,3-dione is sourced from PubChem (CID 66602414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).